ergo
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This is the complete list of members for BasisInfoStruct, including all inherited members.
addBasisfuncsForAtomList(const Atom *atomList, int noOfAtoms, const basisset_info &basissetDefault, int noOfRanges, const basis_set_range_struct *rangeList, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells) | BasisInfoStruct | |
addBasisfuncsForMolecule(const Molecule &molecule, const char *basisset_filename_default, int noOfRanges, const BasissetNameRange *rangeList, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells) | BasisInfoStruct | |
addBasisfuncsForPoint(ergo_real x, ergo_real y, ergo_real z, int shellType, ergo_real exponent, const IntegralInfo &integralInfo, int print_raw, int do_normalization, int skip_sort_shells) | BasisInfoStruct | |
assign_from_buffer(char const *dataBuffer, size_t const bufferSize) | BasisInfoStruct | |
basisFuncList | BasisInfoStruct | |
BasisInfoStruct(int use_6_d_funcs_=0) | BasisInfoStruct | |
BasisInfoStruct(const BasisInfoStruct &b) | BasisInfoStruct | |
get_basis_funcs() | BasisInfoStruct | |
get_size() const | BasisInfoStruct | |
getNoOfBasisFuncsForAtomType(const basisset_info &basisset, const IntegralInfo &integralInfo, int atomCharge, int use_6_d_funcs) | BasisInfoStruct | static |
getSimplePrimitivesAll(const IntegralInfo &integralInfo) | BasisInfoStruct | |
noOfBasisFuncs | BasisInfoStruct | |
noOfShells | BasisInfoStruct | |
noOfSimplePrimitives | BasisInfoStruct | |
normalizeShells(const IntegralInfo &integralInfo) | BasisInfoStruct | |
permuteShells(const int *shellMap, const IntegralInfo &ii) const | BasisInfoStruct | |
shellList | BasisInfoStruct | |
simplePrimitiveList | BasisInfoStruct | |
use_6_d_funcs | BasisInfoStruct | |
write_to_buffer(char *dataBuffer, size_t const bufferSize) const | BasisInfoStruct | |
~BasisInfoStruct() | BasisInfoStruct |